psi-run-calc

What problem does it solve?

This skill automates and coordinates the end-to-end lifecycle of remote HPC calculations so users do not have to manually push files, craft job scripts, poll schedulers, and retrieve outputs while tracking status in a file-based provenance system.

Core Features & Use Cases

• Preflight validation: checks SSH connectivity, resolves or writes hpc_path, and lists input/code files.
• Deterministic sync and transfer: pushes code and input with rsync, never pushes output, and creates remote directories.
• Manual-safe submission: writes remote job scripts, requires explicit user approval before submitting to Slurm or PBS, and stores parsed job IDs in frontmatter.
• Robust monitoring and pulling: polls queue state with a 60-second minimum interval, handles SSH disconnects by stopping monitoring, and pulls output with a default 50MB file-size limit.
• Multi-job support: handles per-subjob push/submit/monitor/pull flows, aggregates statuses, and resumes from existing running jobs.
• Use case: submit a DFT relaxation that shares code but has per-subjob input directories, approve each job script interactively, monitor until completion, and pull outputs back to organized local subfolders.

Quick Start

Use the psi-run-calc skill to run the full lifecycle of a calculation by invoking psi:run-calc <calc_id> and following the prompts for preflight, job script approval, monitoring, and pulling results.